Relate to the PhonTS: second and third force in DFPT?

External optional components of Abinit (BigDFT, Wannier90, ...) and codes using / providing data from / to Abinit (AtomPAW, EXC, DP, SAX, WanT, Yambo, ...).

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Relate to the PhonTS: second and third force in DFPT?

Postby onion2440 » Sat Dec 01, 2018 3:28 am

Dear all,
I'm interested in the thermal conductivity calculations in Abinit. However, until now it seems can only calculate the electronic part thermal conductivity. Now I find that the code PhonTS (http://phonts.mse.ufl.edu/index.html,just for example) can calculate the lattice part thermal conductivity, But it needs the second and/or third derivative force constants. I wanna know if there is a way to get the forces on each (displaced) atoms with the help of DFPT method?

Any answers will be great!
Thank you !
onion2440
 
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